WebMO Job Summary
566852: C7H15O(+1) protonated trans (1S,3S)-3-methylcylcohexanol isomer, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
7
H
15
O(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-350.930549214 Hartree
ZPE
0.214206 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-350.707573 Hartree
Enthalpy
-350.706629 Hartree
Free Energy
-350.748882 Hartree
C
v
34.826 cal/mol-K
Entropy
88.929 cal/mol-K
Dipole Moment
9.0671 Debye
Server
batch (579918)
CPU time
16394.9 sec
Geometry Sequence Energies
Step
Energy
0
-350.918088616
1
-350.929074665
2
-350.930063452
3
-350.930428108
4
-350.930520098
5
-350.930546440
6
-350.930549073
7
-350.930549214
8
-350.930549214
9
-350.930549214
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.80304
0.09349935014
b
1.66823
0.05564616305
c
1.27351
0.04247972109
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
125.9110
3.1414
2
A
135.4021
10.1536
3
A
229.7992
74.2664
4
A
231.5695
0.5166
5
A
252.1346
3.6289
6
A
305.0646
0.2689
7
A
341.1941
1.3831
8
A
367.1627
1.6895
9
A
438.2946
0.7866
10
A
455.6651
1.7753
11
A
489.1547
11.1566
12
A
554.6571
119.3475
13
A
683.8796
19.2766
14
A
766.2833
30.3291
15
A
796.1354
217.2434
16
A
839.2732
16.9731
17
A
851.5602
4.8137
18
A
865.5511
17.6174
19
A
888.6264
7.8564
20
A
942.0750
1.7576
21
A
974.1953
1.9826
22
A
984.3946
5.2276
23
A
987.9578
5.8453
24
A
1053.6167
6.7730
25
A
1077.9207
6.5089
26
A
1103.1737
2.6032
27
A
1133.0302
4.1609
28
A
1138.5899
13.3088
29
A
1191.8532
10.1407
30
A
1241.4514
3.6232
31
A
1268.3476
4.0560
32
A
1293.1020
2.1294
33
A
1333.0727
2.7908
34
A
1342.3323
41.6044
35
A
1348.8013
5.0220
36
A
1375.8037
3.7764
37
A
1385.5169
3.4156
38
A
1393.6429
3.9996
39
A
1399.3634
5.5351
40
A
1406.2045
2.7371
41
A
1418.6830
3.5968
42
A
1470.3439
15.6965
43
A
1477.8764
8.0255
44
A
1487.8355
12.9542
45
A
1490.2326
15.4688
46
A
1492.0968
16.9369
47
A
1497.1467
5.6595
48
A
1667.1584
205.5300
49
A
2996.9564
6.2323
50
A
3007.5242
41.6280
51
A
3017.0426
37.6187
52
A
3022.8571
37.8916
53
A
3028.5411
22.7770
54
A
3032.8228
25.5167
55
A
3056.8553
51.4689
56
A
3058.9342
33.4404
57
A
3065.8365
35.8406
58
A
3075.3238
22.0895
59
A
3076.6261
98.7528
60
A
3085.6113
49.3753
61
A
3125.8602
11.4623
62
A
3654.2601
239.8129
63
A
3727.4716
308.1202
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK